pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator > Class Template Reference

#include <cell_list_potential.h>

Inheritance diagram for pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >:

List of all members.

Public Member Functions
virtual	~PairIteratorPotential ()
	PairIteratorPotential (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist, std::shared_ptr< pair_iterator > pair_iter)
virtual double	get_energy (Array< double > xa)
virtual double	get_energy_gradient (Array< double > xa, Array< double > grad)
virtual double	get_energy_gradient_hessian (Array< double > xa, Array< double > grad, Array< double > hess)
Protected Member Functions
void	refresh_iterator (Array< double > x)
Protected Attributes
std::shared_ptr < pairwise_interaction >	m_interaction
std::shared_ptr< distance_policy >	m_dist
std::shared_ptr< pair_iterator >	m_pair_iter
Static Protected Attributes
static const size_t	m_ndim = distance_policy::_ndim

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Detailed Description

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>
class pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >

Potential to iterate over the list of atom pairs generated with the cell list implementation in neighbor_iterator.h. This should also do the cell list construction and refresh, such that the interface is the same for the user as with SimplePairwise.

Definition at line 24 of file cell_list_potential.h.

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Constructor & Destructor Documentation

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

virtual pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::~PairIteratorPotential

(

)

[inline, virtual]

Definition at line 31 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::PairIteratorPotential	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist,
		std::shared_ptr< pair_iterator >	pair_iter
	)		[inline]

Definition at line 32 of file cell_list_potential.h.

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Member Function Documentation

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

virtual double pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::get_energy

(

Array< double >

x

)

[inline, virtual]

Return the energy of configuration x. This is the only function which must be overloaded

Reimplemented from pele::BasePotential.

Definition at line 40 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

virtual double pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::get_energy_gradient	(	Array< double >	x,
		Array< double >	grad
	)		[inline, virtual]

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

Reimplemented from pele::BasePotential.

Definition at line 61 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

virtual double pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::get_energy_gradient_hessian	(	Array< double >	x,
		Array< double >	grad,
		Array< double >	hess
	)		[inline, virtual]

compute the energy and gradient and Hessian.

If not overloaded it will compute the Hessian numerically and use get_energy_gradient to get the energy and gradient.

Reimplemented from pele::BasePotential.

Definition at line 93 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

void pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::refresh_iterator

(

Array< double >

x

)

[inline, protected]

Definition at line 159 of file cell_list_potential.h.

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Member Data Documentation

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

std::shared_ptr<distance_policy> pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::m_dist [protected]

Definition at line 28 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

std::shared_ptr<pairwise_interaction> pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::m_interaction [protected]

Definition at line 27 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

const size_t pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::m_ndim = distance_policy::_ndim [static, protected]

Definition at line 26 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy, typename pair_iterator>

std::shared_ptr<pair_iterator > pele::PairIteratorPotential< pairwise_interaction, distance_policy, pair_iterator >::m_pair_iter [protected]

Definition at line 29 of file cell_list_potential.h.

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The documentation for this class was generated from the following file:

• /home/sm958/Work/pele/source/pele/cell_list_potential.h